3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline

C13H15ClN4O — CID 105362891

IUPAC3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline
SMILESCCc1nnc(Oc2ccc(N)cc2Cl)nc1CC
InChIInChI=1S/C13H15ClN4O/c1-3-10-11(4-2)17-18-13(16-10)19-12-6-5-8(15)7-9(12)14/h5-7H,3-4,15H2,1-2H3
InChIKeyXQOOWXDIEVCNIV-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.02
Rot. Bonds4

About 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline

3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline (PubChem CID 105362891) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline
PubChem CID105362891
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline
SMILESCCc1nnc(Oc2ccc(N)cc2Cl)nc1CC
InChIInChI=1S/C13H15ClN4O/c1-3-10-11(4-2)17-18-13(16-10)19-12-6-5-8(15)7-9(12)14/h5-7H,3-4,15H2,1-2H3
InChIKeyXQOOWXDIEVCNIV-UHFFFAOYSA-N
XLogP3.02
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]phenyl]methanamine
CID 105363242
3-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-2-methylaniline
CID 105362894
4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
CID 105363210
3-chloro-4-[(6-ethoxy-2-pyridinyl)oxy]aniline
CID 63589176
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-methylbenzoic acid
CID 105363214
4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-2-fluoroaniline
CID 105362901
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
CID 105363223
3-chloro-4-[(6-chloro-2-pyridinyl)oxy]aniline
CID 21391500
3-chloro-4-(6-chloropyridazin-3-yl)oxyaniline
CID 130155682
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
2-(4-amino-2-chlorophenoxy)-5-ethyl-4-fluorophenol
CID 126961632
4-(2-aminophenoxy)-3-chloroaniline
CID 66486738

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline?
The IUPAC name of 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline (CID 105362891) is 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline.
What is the SMILES notation for 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline?
The canonical SMILES for 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline is CCc1nnc(Oc2ccc(N)cc2Cl)nc1CC.
What is the InChIKey of 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline?
The InChIKey is XQOOWXDIEVCNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-3-10-11(4-2)17-18-13(16-10)19-12-6-5-8(15)7-9(12)14/h5-7H,3-4,15H2,1-2H3.
What are the key properties of 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline?
3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline has a molecular weight of 278.74 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline is sourced from PubChem (CID 105362891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).